| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637301
Max Phase: Preclinical
Molecular Formula: C29H25ClFN5O5
Molecular Weight: 578.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)C2(CCOC[C@H]2F)O[C@H]1c1cccc(Cl)c1)Nc1cc2c(cn1)C[C@]1(C2)C(=O)Nc2ncccc21
Standard InChI: InChI=1S/C29H25ClFN5O5/c30-19-4-1-3-16(9-19)25-36(27(39)29(41-25)6-8-40-15-21(29)31)14-23(37)34-22-10-17-11-28(12-18(17)13-33-22)20-5-2-7-32-24(20)35-26(28)38/h1-5,7,9-10,13,21,25H,6,8,11-12,14-15H2,(H,32,35,38)(H,33,34,37)/t21-,25+,28+,29?/m1/s1
Standard InChI Key: LREUBQQMJXJGNU-KEDVGBLZSA-N
Associated Targets(Human)
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 193 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 578.00 | Molecular Weight (Monoisotopic): 577.1528 | AlogP: 3.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 4.07 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.49 | Np Likeness Score: -0.60 |
References
| 1. Dubowchik GM, Conway CM, Xin AW.. (2020) Blocking the CGRP Pathway for Acute and Preventive Treatment of Migraine: The Evolution of Success., 63 (13): [PMID:32058712] [10.1021/acs.jmedchem.9b01810] |
Source
Source(1):